
<!DOCTYPE html>

<html xmlns="http://www.w3.org/1999/xhtml">
  <head>
    <meta charset="utf-8" />
    <title>Input script parameters &#8212; iprPy 0.10.2 documentation</title>
    <link rel="stylesheet" href="../../_static/basic.css" type="text/css" />
    <link rel="stylesheet" href="../../_static/pygments.css" type="text/css" />
    <script type="text/javascript" id="documentation_options" data-url_root="../../" src="../../_static/documentation_options.js"></script>
    <script type="text/javascript" src="../../_static/jquery.js"></script>
    <script type="text/javascript" src="../../_static/underscore.js"></script>
    <script type="text/javascript" src="../../_static/doctools.js"></script>
    <script type="text/javascript" src="../../_static/language_data.js"></script>
    <script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" type="text/javascript" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
    <script async="async" type="text/javascript" src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/latest.js?config=TeX-AMS-MML_HTMLorMML"></script>
    <script type="text/x-mathjax-config">MathJax.Hub.Config({"tex2jax": {"inlineMath": [["$", "$"], ["\\(", "\\)"]], "processEscapes": true, "ignoreClass": "document", "processClass": "math|output_area"}})</script>
    <link rel="index" title="Index" href="../../genindex.html" />
    <link rel="search" title="Search" href="../../search.html" />
    <link rel="next" title="calc_crystal_space_group.py" href="calc.html" />
    <link rel="prev" title="Method and Theory" href="theory.html" /> 
  </head><body>
    <div class="related" role="navigation" aria-label="related navigation">
      <h3>Navigation</h3>
      <ul>
        <li class="right" style="margin-right: 10px">
          <a href="../../genindex.html" title="General Index"
             accesskey="I">index</a></li>
        <li class="right" >
          <a href="../../py-modindex.html" title="Python Module Index"
             >modules</a> |</li>
        <li class="right" >
          <a href="calc.html" title="calc_crystal_space_group.py"
             accesskey="N">next</a> |</li>
        <li class="right" >
          <a href="theory.html" title="Method and Theory"
             accesskey="P">previous</a> |</li>
        <li class="nav-item nav-item-0"><a href="../../index.html">iprPy 0.10.2 documentation</a> &#187;</li>
          <li class="nav-item nav-item-1"><a href="../../calculation_styles.html" >Calculation Styles</a> &#187;</li>
          <li class="nav-item nav-item-2"><a href="index.html" accesskey="U">crystal_space_group</a> &#187;</li> 
      </ul>
    </div>  

    <div class="document">
      <div class="documentwrapper">
        <div class="bodywrapper">
          <div class="body" role="main">
            
  <div class="section" id="input-script-parameters">
<h1>Input script parameters<a class="headerlink" href="#input-script-parameters" title="Permalink to this headline">¶</a></h1>
<p>This is a list of the input parameter names recognized by
calc_crystal_space_group.py.</p>
<div class="section" id="global-metadata-parameters">
<h2>Global metadata parameters<a class="headerlink" href="#global-metadata-parameters" title="Permalink to this headline">¶</a></h2>
<ul class="simple">
<li><p><strong>branch</strong>: assigns a group/branch descriptor to the calculation
which can help with parsing results later. Default value is ‘main’.</p></li>
</ul>
</div>
<div class="section" id="initial-system-configuration-to-load">
<h2>Initial system configuration to load<a class="headerlink" href="#initial-system-configuration-to-load" title="Permalink to this headline">¶</a></h2>
<p>Provides the information associated with loading an atomic
configuration.</p>
<ul class="simple">
<li><p><strong>load_file</strong>: the path to the initial configuration file being read
in.</p></li>
<li><p><strong>load_style</strong>: the style/format for the load_file. The style can be
any file type supported by atomman.load()</p></li>
<li><p><strong>load_options</strong>: a list of key-value pairs for the optional
style-dependent arguments used by atomman.load().</p></li>
<li><p><strong>family</strong>: specifies the configuration family to associate with the
loaded file. This is typically a crystal structure/prototype
identifier that helps with linking calculations on the same material
together. If not given and the load_style is system_model, then the
family will be taken from the file if included. Otherwise, the family
will be taken as load_file stripped of path and extension.</p></li>
<li><p><strong>symbols</strong>: a space-delimited list of the potential’s atom-model
symbols to associate with the loaded system’s atom types. Required if
load_file does not contain this information.</p></li>
<li><p><strong>box_parameters</strong>: <em>Note that this parameter has no influence on
this calculation.</em> allows for the specification of new box parameters
to scale the loaded configuration by. This is useful for running
calculations based on prototype configurations that do not contain
material-specific dimensions. Can be given either as a list of three
or six numbers, with an optional unit of length at the end. If the
unit of length is not given, the specified length_unit (below) will
be used.</p>
<ul>
<li><p>a b c (unit): for orthogonal boxes.</p></li>
<li><p>a b c alpha beta gamma (unit): for triclinic boxes. The angles are
taken in degrees.</p></li>
</ul>
</li>
</ul>
</div>
<div class="section" id="units-for-input-output-values">
<h2>Units for input/output values<a class="headerlink" href="#units-for-input-output-values" title="Permalink to this headline">¶</a></h2>
<p>Specifies the units for various physical quantities to use when saving
values to the results record file. Also used as the default units for
parameters in this input parameter file.</p>
<ul class="simple">
<li><p><strong>length_unit</strong>: defines the unit of length for results, and input
parameters if not directly specified. Default value is ‘angstrom’.</p></li>
<li><p><strong>energy_unit</strong>: defines the unit of energy for results, and input
parameters if not directly specified. Default value is ‘eV’.</p></li>
<li><p><strong>pressure_unit</strong>: defines the unit of pressure for results, and
input parameters if not directly specified. Default value is ‘GPa’.</p></li>
<li><p><strong>force_unit</strong>: defines the unit of pressure for results, and input
parameters if not directly specified. Default value is ‘eV/angstrom’.</p></li>
</ul>
</div>
<div class="section" id="run-parameters">
<h2>Run parameters<a class="headerlink" href="#run-parameters" title="Permalink to this headline">¶</a></h2>
<p>Provides parameters specific to the calculation at hand.</p>
<ul class="simple">
<li><p><strong>symmetryprecision</strong>: a precision tolerance used for the atomic
positions and box dimensions for determining symmetry elements.
Default value is ‘0.01 angstrom’.</p></li>
<li><p><strong>primitivecell</strong>: a boolean flag indicating if the returned unit
cell is to be primitive (True) or conventional (False). Default value
is False.</p></li>
<li><p><strong>idealcell</strong>: a boolean flag indicating if the box dimensions and
atomic positions are to be idealized based on the space group (True)
or averaged based on their actual values (False). Default value is
True.</p></li>
</ul>
</div>
</div>


          </div>
        </div>
      </div>
      <div class="sphinxsidebar" role="navigation" aria-label="main navigation">
        <div class="sphinxsidebarwrapper">
  <h3><a href="../../index.html">Table of Contents</a></h3>
  <ul>
<li><a class="reference internal" href="#">Input script parameters</a><ul>
<li><a class="reference internal" href="#global-metadata-parameters">Global metadata parameters</a></li>
<li><a class="reference internal" href="#initial-system-configuration-to-load">Initial system configuration to load</a></li>
<li><a class="reference internal" href="#units-for-input-output-values">Units for input/output values</a></li>
<li><a class="reference internal" href="#run-parameters">Run parameters</a></li>
</ul>
</li>
</ul>

  <h4>Previous topic</h4>
  <p class="topless"><a href="theory.html"
                        title="previous chapter">Method and Theory</a></p>
  <h4>Next topic</h4>
  <p class="topless"><a href="calc.html"
                        title="next chapter">calc_crystal_space_group.py</a></p>
        </div>
      </div>
      <div class="clearer"></div>
    </div>
    <div class="related" role="navigation" aria-label="related navigation">
      <h3>Navigation</h3>
      <ul>
        <li class="right" style="margin-right: 10px">
          <a href="../../genindex.html" title="General Index"
             >index</a></li>
        <li class="right" >
          <a href="../../py-modindex.html" title="Python Module Index"
             >modules</a> |</li>
        <li class="right" >
          <a href="calc.html" title="calc_crystal_space_group.py"
             >next</a> |</li>
        <li class="right" >
          <a href="theory.html" title="Method and Theory"
             >previous</a> |</li>
        <li class="nav-item nav-item-0"><a href="../../index.html">iprPy 0.10.2 documentation</a> &#187;</li>
          <li class="nav-item nav-item-1"><a href="../../calculation_styles.html" >Calculation Styles</a> &#187;</li>
          <li class="nav-item nav-item-2"><a href="index.html" >crystal_space_group</a> &#187;</li> 
      </ul>
    </div>
    <div class="footer" role="contentinfo">
      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 2.1.2.
    </div>
  </body>
</html>